Ethyl 2-Methyl-5-(3-(piperidin-1-yl)propoxy)-1H-indole-3-carboxylate

ID: ALA3775611

Chembl Id: CHEMBL3775611

PubChem CID: 127030511

Max Phase: Preclinical

Molecular Formula: C20H28N2O3

Molecular Weight: 344.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1c(C)[nH]c2ccc(OCCCN3CCCCC3)cc12

Standard InChI:  InChI=1S/C20H28N2O3/c1-3-24-20(23)19-15(2)21-18-9-8-16(14-17(18)19)25-13-7-12-22-10-5-4-6-11-22/h8-9,14,21H,3-7,10-13H2,1-2H3

Standard InChI Key:  MZCMMBQAWGQIPD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3775611

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 344.46

Molecular Weight (Monoisotopic): 344.2100

AlogP: 3.91

#Rotatable Bonds: 7

Polar Surface Area: 54.56

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.72

CX Basic pKa: 9.20

CX LogP: 3.40

CX LogD: 1.60

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.61

Np Likeness Score: -1.18

References

1. Lepri S, Buonerba F, Goracci L, Velilla I, Ruzziconi R, Schindler BD, Seo SM, Kaatz GW, Cruciani G..  (2016)  Indole Based Weapons to Fight Antibiotic Resistance: A Structure-Activity Relationship Study.,  59  (3): [PMID:26757340] [10.1021/acs.jmedchem.5b01219]

Source

Source(1):

• Scientific Literature